CID 79980

Diethyl 2,5-dihydroxyterephthalate

Structural Information

Molecular Formula

C₁₂H₁₄O₆

SMILES

CCOC(=O)C1=CC(=C(C=C1O)C(=O)OCC)O

InChI

InChI=1S/C12H14O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h5-6,13-14H,3-4H2,1-2H3

InChIKey

UQOUOXLHXPHDHF-UHFFFAOYSA-N

Compound name

diethyl 2,5-dihydroxybenzene-1,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 993
Patents: 254.07904 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	255.08632	152.6
[M+Na]+	277.06826	160.3
[M-H]-	253.07176	154.1
[M+NH4]+	272.11286	168.6
[M+K]+	293.04220	159.3
[M+H-H2O]+	237.07630	146.8
[M+HCOO]-	299.07724	172.9
[M+CH3COO]-	313.09289	190.2
[M+Na-2H]-	275.05371	154.0
[M]+	254.07849	156.9
[M]-	254.07959	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe